GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499642
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H8
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -195.086271037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -0.0003 -0.2634 0.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9358 -32.4246 -31.0638 0.0020 -0.2901 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -195.086271037 Eh
Zero-point correction 0.117098 Eh
Thermal correction to Energy 0.121455 Eh
Thermal correction to Enthalpy 0.122399 Eh
Thermal correction to Gibbs Free Energy 0.090259 Eh
Sum of electronic and zero-point Energies -194.969173 Eh
Sum of electronic and thermal Energies -194.964816 Eh
Sum of electronic and thermal Enthalpies -194.963872 Eh
Sum of electronic and thermal Free Energies -194.996012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -0.0003 -0.2634 0.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9358 -32.4246 -31.0638 0.0020 -0.2901 -0.0002

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